6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine

C22H24F3N3O — CID 10179297

IUPAC6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
SMILESCCCCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C22H24F3N3O/c1-2-3-10-27-11-13-28(14-12-27)21-17-6-4-5-7-19(17)29-20-9-8-16(22(23,24)25)15-18(20)26-21/h4-9,15H,2-3,10-14H2,1H3
InChIKeyUCEMYAMOFFNZCU-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.31
Rot. Bonds3

About 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine

6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine (PubChem CID 10179297) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
PubChem CID10179297
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
SMILESCCCCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C22H24F3N3O/c1-2-3-10-27-11-13-28(14-12-27)21-17-6-4-5-7-19(17)29-20-9-8-16(22(23,24)25)15-18(20)26-21/h4-9,15H,2-3,10-14H2,1H3
InChIKeyUCEMYAMOFFNZCU-UHFFFAOYSA-N
XLogP5.31
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine (CID 10179297) is 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine is CCCCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1.
What is the InChIKey of 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The InChIKey is UCEMYAMOFFNZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-2-3-10-27-11-13-28(14-12-27)21-17-6-4-5-7-19(17)29-20-9-8-16(22(23,24)25)15-18(20)26-21/h4-9,15H,2-3,10-14H2,1H3.
What are the key properties of 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine has a molecular weight of 403.45 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 10179297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).